From 82701cdc109ef6689ed30022b4fc194e6ca1f920 Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" Date: Sun, 6 Feb 2022 04:54:44 +0900 Subject: [PATCH] Fix compilation errors in define.f90 --- define.f90 | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/define.f90 b/define.f90 index 9bbba4b..4244ca9 100644 --- a/define.f90 +++ b/define.f90 @@ -23,6 +23,7 @@ end module !============ Store globally shared information module defvar use deftype +integer, private :: i real*8,parameter :: pi=3.141592653589793D0,b2a=0.529177249D0 !1 Bohr = 0.529177249 Angstrom real*8,parameter :: au2kcal=627.51D0,au2KJ=2625.5D0,au2eV=27.2113838D0,cal2J=4.184D0 real*8,parameter :: masse=9.10938215D-31,lightc=2.99792458D8,au2debye=2.5417462D0 !masse/chge: Mass/charge of an electron @@ -57,7 +58,8 @@ integer :: iorbvis=0 !The index of the orbital selected in main function 0 integer :: if_initlibreta=0 !If LIBRETA has been initialized for present wavefunction by running "call initlibreta" integer,parameter :: ncolormax=16,ngoodcolor=15 -character*10 :: colorname(ncolormax)=(/"Red","Green","Blue","White","Black","Gray","Cyan","Yellow","Orange","Magenta","Crimson","Dark green","Purple","Brown","Dark blue","Pink"/) !Color name involved setcolor/selcolor routine +character*10 :: colorname(ncolormax)=(/"Red ","Green ","Blue ","White ","Black ","Gray ","Cyan ","Yellow ","Orange ","Magenta ","Crimson ","Dark green","Purple ","Brown ","Dark blue ","Pink "/) !Color name involved setcolor/selcolor routine + integer :: goodcolor(ngoodcolor)=(/5,1,3,12,9,10,14,13,11,15,16,2,7,8,6/) !Color list suitable for plotting lines, good colors appear prior to bad ones. Black,Red,Blue,Dark green,Orange,Magenta,Brown,Purple,Crimson,Dark blue,Pink,Green,Cyan,Yellow,Gray !The name for superheavy atoms are consistent with Stuttgart PP website: http://www.tc.uni-koeln.de/PP/clickpse.en.html character*2 :: ind2name(0:nelesupp)=(/ "Bq","H ","He", & !Bq(number 0) is ghost atom. Bq is recorded in .fch, but X is not recorded @@ -256,7 +258,7 @@ type(atomtype),allocatable :: a(:),a_org(:),a_tmp(:) !a_tmp is only used in loca type(primtype),allocatable :: b(:),b_org(:),b_tmp(:) real*8,allocatable :: MOocc(:),MOocc_org(:),MOene(:),MOene_org(:) !Occupation number & energy of orbital integer,allocatable :: MOtype(:) !The type of orbitals, (alpha&beta)=0/alpha=1/beta=2, not read from .wfn directly -character*10 :: orbtypename(0:2)=(/ "Alpha&Beta","Alpha","Beta" /) +character*10 :: orbtypename(0:2)=(/ "Alpha&Beta","Alpha ","Beta " /) character*4,allocatable :: MOsym(:) !The symmetry of orbitals, meaningful when .mwfn/molden/gms is used real*8,allocatable :: CO(:,:),CO_org(:,:),CO_tmp(:,:) !Coefficient matrix of primitive basis functions, including both normalization and contraction coefficients real*8,allocatable :: COtr(:,:) !Transposed CO matrix, which is used in some routines for faster calculation than using CO. Must be deallocated after using @@ -355,7 +357,7 @@ integer idisboxsizeX,idisboxsizeY,idisboxsizeZ,idisboxposX,idisboxposY,idisboxpo integer GUI_mode !Plotting external parameter, can be set in settings.ini -character :: graphformat*4="png ",graphformatname(9)=(/"png","gif","tiff","bmp","ps","eps","pdf","wmf","svg"/) +character :: graphformat*4="png ",graphformatname(9)=(/"png ","gif ","tiff","bmp ","ps ","eps ","pdf ","wmf ","svg "/) integer :: graph1Dwidth=1280,graph1Dheight=800,graph2Dwidth=1280,graph2Dheight=1200,graph3Dwidth=1400,graph3Dheight=1400 integer :: itickreverse=0,iticks=2,symbolsize=8,ilenunit1D=1,ilenunit2D=1,iatmlabtype=1,iatmlabtype3D=3,iplaneextdata=0,itransparent=0 integer :: numdigx=2,numdigy=2,numdigz=3,numdiglinex=3,numdigliney=3,numdigctr=3 @@ -380,8 +382,26 @@ integer :: isavepic=0,icurve_vertlinex=0,iclrindatmlab=1,imarkrefpos=0,ilog10y=0 integer :: inucespplot=0,idrawmol=1,idrawisosur=0,isosursec=0,idrawtype=1,idrawcontour=1 integer :: iinvgradvec=0,icolorvecfield=0,vecclrind=30,idrawplanevdwctr=0,iplaneoutall=0,icurvethick=5,iclrtrans=0,ifillctrline=0,ishowclrfill_bar=0 integer,allocatable :: highlightatomlist(:) -character :: stream_intmethod*5="RK2",clrtransname(0:18)*50=(/ "Rainbow & white/black for out-of-limit data","Rainbow","Reversed rainbow","Rainbow starting from white","Spectrum","Reversed Spectrum","Grey","Reversed Grey","Blue-White-Red",& -"Red-White-Blue","Blue-Green-Red","Red-Green-Blue","White-Dark red","Black-Orange-Yellow","White-Dark green","Black-Green","White-Dark blue","Black-Blue-Cyan","Viridis" /) +character :: stream_intmethod*5="RK2" +character :: clrtransname(0:18)*50=(/ "Rainbow & white/black for out-of-limit data",& + "Rainbow ",& + "Reversed rainbow ",& + "Rainbow starting from white ",& + "Spectrum ",& + "Reversed Spectrum ",& + "Grey ",& + "Reversed Grey ",& + "Blue-White-Red ",& + "Red-White-Blue ",& + "Blue-Green-Red ",& + "Red-Green-Blue ",& + "White-Dark red ",& + "Black-Orange-Yellow ",& + "White-Dark green ",& + "Black-Green ",& + "White-Dark blue ",& + "Black-Blue-Cyan ",& + "Viridis " /) real*8 :: drawisosurgui_SWGSTP=0.01D0,drawisosurgui_lowlim=-5,drawisosurgui_highlim=5 !Control isovalue bar setting in drawisosurgui real*8 :: surcolorzmin,surcolorzmax !fillctr is the contour value will be draw on fillcolor map real*8 :: curve_vertlinex=0D0,curvexyratio=0.618D0 !Gold partition -- 2.33.1